New operator for SMILES. The '>' separates the molecules into groups, based on their role in the reaction (eg. reactant, agent, or product).

Anywhere a molecule SMILES was legal in previous versions, a reaction SMILES is now legal.

  • All parts are optional. ('>>' is a valid reaction)

  • Each component in a reaction has a role:

  • Reactant - starting material(s).

    Agent - molecule which do not contribute or accept atoms to the overall reaction (catalyst, solvent, etc.)

    Product - final result(s).

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